5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one

C11H15Cl2N3O — CID 136902378

IUPAC5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCC(Cl)CC2)c1Cl
InChIInChI=1S/C11H15Cl2N3O/c12-8-3-1-7(2-4-8)5-14-10-9(13)11(17)16-6-15-10/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyKYLVUWRSTDOUOJ-UHFFFAOYSA-N
MW276.17 g/mol
LogP2.63
Rot. Bonds3

About 5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one

5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136902378) has the molecular formula C11H15Cl2N3O and a molecular weight of 276.17 g/mol. Its IUPAC name is 5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136902378
Molecular FormulaC11H15Cl2N3O
Molecular Weight276.17 g/mol
Exact Mass275.06
IUPAC Name5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCC(Cl)CC2)c1Cl
InChIInChI=1S/C11H15Cl2N3O/c12-8-3-1-7(2-4-8)5-14-10-9(13)11(17)16-6-15-10/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyKYLVUWRSTDOUOJ-UHFFFAOYSA-N
XLogP2.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136902378) is 5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCC(Cl)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is KYLVUWRSTDOUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N3O/c12-8-3-1-7(2-4-8)5-14-10-9(13)11(17)16-6-15-10/h6-8H,1-5H2,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 276.17 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136902378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).